Information card for entry 4023806

Structure parameters

• Formula: C9 H13 O5 P
• Calculated formula: C9 H13 O5 P
• SMILES: P1(=O)(OC(=C2C(CC1)COC2=O)C)OC
• Title of publication: Synthesis and Biological Evaluation of a Phosphonate Analog of the Natural Acetyl Cholinesterase Inhibitor Cyclophostin
• Authors of publication: Saibal Bandyopadhyay; Supratik Dutta; Christopher D. Spilling; Cynthia M. Dupureur; Nigam P. Rath
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8386 - 8391
• a: 11.3255 ± 0.0006 Å
• b: 8.1275 ± 0.0004 Å
• c: 10.9806 ± 0.0005 Å
• α: 90°
• β: 100.383 ± 0.003°
• γ: 90°
• Cell volume: 994.19 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No